1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide

C30H29BrFN7O4 — CID 175346121

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide (PubChem CID 175346121) has the molecular formula C30H29BrFN7O4 and a molecular weight of 650.51 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide
• PubChem CID: 175346121
• Molecular Formula: C30H29BrFN7O4
• Molecular Weight: 650.51 g/mol
• Exact Mass: 649.14
• IUPAC Name: 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccccc3N3CCOCC3)cc12
• InChI: InChI=1S/C30H29BrFN7O4/c31-25-6-3-7-26(34-25)35-30(42)24-15-19(32)16-38(24)27(40)17-39-23-9-8-18(14-21(23)28(36-39)29(33)41)20-4-1-2-5-22(20)37-10-12-43-13-11-37/h1-9,14,19,24H,10-13,15-17H2,(H2,33,41)(H,34,35,42)/t19-,24+/m1/s1
• InChIKey: XTUDOMNNSSQXFO-DVECYGJZSA-N
• XLogP: 3.37
• TPSA: 135.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide (CID 175346121) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccccc3N3CCOCC3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide?

The InChIKey is XTUDOMNNSSQXFO-DVECYGJZSA-N. The full InChI is InChI=1S/C30H29BrFN7O4/c31-25-6-3-7-26(34-25)35-30(42)24-15-19(32)16-38(24)27(40)17-39-23-9-8-18(14-21(23)28(36-39)29(33)41)20-4-1-2-5-22(20)37-10-12-43-13-11-37/h1-9,14,19,24H,10-13,15-17H2,(H2,33,41)(H,34,35,42)/t19-,24+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide?

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide has a molecular weight of 650.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide is sourced from PubChem (CID 175346121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).